{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import rdChemReactions\n",
    "from rdkit.Chem.Draw import rdMolDraw2D\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from IPython.display import SVG, display\n",
    "from rxnmapper import RXNMapper"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "# https://gist.github.com/greglandrum/61c1e751b453c623838759609dc41ef1\n",
    "def draw_chemical_reaction(smiles, highlightByReactant=False, font_scale=1.5):\n",
    "    rxn = rdChemReactions.ReactionFromSmarts(smiles,useSmiles=True)\n",
    "    trxn = rdChemReactions.ChemicalReaction(rxn)\n",
    "    # move atom maps to be annotations:\n",
    "    for m in trxn.GetReactants():\n",
    "        moveAtomMapsToNotes(m)\n",
    "    for m in trxn.GetProducts():\n",
    "        moveAtomMapsToNotes(m)\n",
    "    d2d = rdMolDraw2D.MolDraw2DSVG(800,300)\n",
    "    d2d.drawOptions().annotationFontScale=font_scale\n",
    "    d2d.DrawReaction(trxn,highlightByReactant=highlightByReactant)\n",
    "\n",
    "    d2d.FinishDrawing()\n",
    "\n",
    "    return d2d.GetDrawingText()\n",
    "\n",
    "def moveAtomMapsToNotes(m):\n",
    "    for at in m.GetAtoms():\n",
    "        if at.GetAtomMapNum():\n",
    "            at.SetProp(\"atomNote\",str(at.GetAtomMapNum()))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Setting 'max_len_single_sentence' is now deprecated. This value is automatically set up.\n",
      "Setting 'max_len_sentences_pair' is now deprecated. This value is automatically set up.\n"
     ]
    }
   ],
   "source": [
    "rxn_mapper = RXNMapper()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "rxns = ['CCOCC.C[Mg+].O=Cc1ccc(F)cc1Cl.[Br-]>>CC(O)c1ccc(F)cc1Cl',\n",
    "       'BrCCOCCBr.CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.Cl.NCC(F)(F)CO>>OCC(F)(F)CN1CCOCC1'\n",
    "       ]\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
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       "<path class=\"bond-23\" d=\"M 668.744,133.287 L 688.104,134.372\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-24\" d=\"M 692.563,129.073 L 698.638,119.793\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-24\" d=\"M 698.638,119.793 L 704.712,110.513\" style=\"fill:none;fill-rule:evenodd;stroke:#00CC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"middle\" x=\"84.3427\" y=\"155.666\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#7F4C19\" text-anchor=\"end\" x=\"187.636\" y=\"150.264\"><tspan>Br</tspan><tspan style=\"baseline-shift:super;font-size:6.75px;\">-</tspan><tspan/></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"246.843\" y=\"128.007\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"start\" x=\"367.027\" y=\"143.138\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#00CC00\" text-anchor=\"end\" x=\"294.291\" y=\"196.863\"><tspan>Cl</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"460.707\" y=\"150.264\"><tspan>Mg</tspan><tspan style=\"baseline-shift:super;font-size:6.75px;\">+</tspan><tspan/></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"744.489\" y=\"133.559\"><tspan>OH</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"end\" x=\"624.54\" y=\"150.534\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#00CC00\" text-anchor=\"start\" x=\"703.426\" y=\"107.282\"><tspan>Cl</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"259.615\" y=\"160.862\"><tspan>2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"231.001\" y=\"122.639\"><tspan>3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"281.425\" y=\"142.046\"><tspan>4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"293.548\" y=\"117.138\"><tspan>5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"330.39\" y=\"114.531\"><tspan>6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"347.028\" y=\"153.436\"><tspan>7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"378.7\" y=\"143.178\"><tspan>8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"334.906\" y=\"178.344\"><tspan>9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"304.689\" y=\"176.474\"><tspan>10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"283.921\" y=\"210.009\"><tspan>11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"439.689\" y=\"160.052\"><tspan>1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"753.435\" y=\"177.994\"><tspan>1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"727.649\" y=\"165.154\"><tspan>2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"748.653\" y=\"120.423\"><tspan>3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"710.106\" y=\"148.153\"><tspan>4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"694.04\" y=\"187.297\"><tspan>5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"657.163\" y=\"185.23\"><tspan>6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"644.677\" y=\"160.503\"><tspan>7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"612.858\" y=\"150.71\"><tspan>8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"660.744\" y=\"121.358\"><tspan>9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"690.482\" y=\"127.03\"><tspan>10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:13px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"708.51\" y=\"94.1456\"><tspan>11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"150.789\" y=\"154.287\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"207.119\" y=\"154.287\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"403.974\" y=\"154.287\"><tspan>+</tspan></text>\n",
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     "text": [
      "Confidence: 0.94\n"
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       "<path class=\"bond-1\" d=\"M 56.8773,159.814 L 73.5411,150.193\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 73.5411,150.193 L 80.3754,154.139\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 80.3754,154.139 L 87.2097,158.085\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3\" d=\"M 93.2001,158.085 L 100.034,154.139\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3\" d=\"M 100.034,154.139 L 106.869,150.193\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-4\" d=\"M 106.869,150.193 L 123.532,159.814\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 123.532,159.814 L 129.939,156.115\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 129.939,156.115 L 136.346,152.416\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-6\" d=\"M 173.552,133.95 L 192.793,133.95\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-7\" d=\"M 192.793,133.95 L 196.678,140.678\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-7\" d=\"M 196.678,140.678 L 200.563,147.406\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-8\" d=\"M 205.194,150.613 L 213.425,150.613\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-8\" d=\"M 213.425,150.613 L 221.656,150.613\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-11\" d=\"M 200.563,153.82 L 196.678,160.549\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-11\" d=\"M 196.678,160.549 L 192.793,167.277\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-9\" d=\"M 221.656,150.613 L 231.277,167.277\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-10\" d=\"M 221.656,150.613 L 231.277,133.95\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-12\" d=\"M 192.793,167.277 L 202.414,183.941\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-13\" d=\"M 192.793,167.277 L 173.552,167.277\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-14\" d=\"M 256.932,157.134 L 274.792,149.973\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 274.792,149.973 L 280.86,154.74\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 280.86,154.74 L 286.928,159.506\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-16\" d=\"M 292.918,160.658 L 300.35,157.678\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-16\" d=\"M 300.35,157.678 L 307.783,154.698\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-17\" d=\"M 307.783,154.698 L 322.914,166.584\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 309.687,154.971 L 310.822,147.05\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 310.822,147.05 L 311.956,139.13\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 305.878,154.425 L 307.012,146.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 307.012,146.505 L 308.146,138.585\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-19\" d=\"M 348.57,144.696 L 355.512,148.704\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-19\" d=\"M 355.512,148.704 L 362.454,152.712\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-20\" d=\"M 365.234,157.523 L 365.234,165.541\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-20\" d=\"M 365.234,165.541 L 365.234,173.558\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-21\" d=\"M 368.013,152.712 L 374.955,148.704\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-21\" d=\"M 374.955,148.704 L 381.897,144.696\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-22\" d=\"M 380.935,146.362 L 387.77,150.308\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-22\" d=\"M 387.77,150.308 L 394.604,154.253\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-22\" d=\"M 382.859,143.029 L 389.694,146.975\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-22\" d=\"M 389.694,146.975 L 396.528,150.921\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 494.927,145.621 L 498.812,152.349\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 498.812,152.349 L 502.696,159.077\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-24\" d=\"M 502.696,159.077 L 521.938,159.077\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-25\" d=\"M 521.938,159.077 L 521.938,167.095\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-25\" d=\"M 521.938,167.095 L 521.938,175.112\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-26\" d=\"M 521.938,159.077 L 521.938,151.06\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-26\" d=\"M 521.938,151.06 L 521.938,143.043\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-27\" d=\"M 521.938,159.077 L 541.18,159.077\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 541.18,159.077 L 544.972,152.509\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 544.972,152.509 L 548.764,145.941\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 666.58,134.048 L 666.211,142.055\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 666.211,142.055 L 665.843,150.062\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-30\" d=\"M 665.843,150.062 L 682.047,160.439\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-31\" d=\"M 682.047,160.439 L 686.208,153.941\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-31\" d=\"M 686.208,153.941 L 690.37,147.442\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-32\" d=\"M 682.047,160.439 L 677.885,166.938\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-32\" d=\"M 677.885,166.938 L 673.723,173.436\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-33\" d=\"M 682.047,160.439 L 698.25,170.816\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-34\" d=\"M 698.25,170.816 L 705.405,167.113\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-34\" d=\"M 705.405,167.113 L 712.559,163.41\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-35\" d=\"M 715.486,158.764 L 715.855,150.757\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-35\" d=\"M 715.855,150.757 L 716.223,142.75\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-40\" d=\"M 718.118,163.751 L 724.831,168.05\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-40\" d=\"M 724.831,168.05 L 731.543,172.348\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-36\" d=\"M 716.223,142.75 L 733.312,133.905\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-37\" d=\"M 733.312,133.905 L 739.916,138.135\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-37\" d=\"M 739.916,138.135 L 746.521,142.364\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-38\" d=\"M 749.368,147.489 L 749,155.496\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-38\" d=\"M 749,155.496 L 748.631,163.503\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-39\" d=\"M 748.631,163.503 L 731.543,172.348\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#7F4C19\" text-anchor=\"end\" x=\"43.422\" y=\"151.155\"><tspan>Br</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"middle\" x=\"90.2049\" y=\"160.776\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#7F4C19\" text-anchor=\"start\" x=\"136.988\" y=\"151.155\"><tspan>Br</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"202.414\" y=\"151.575\"><tspan>N</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"middle\" x=\"289.923\" y=\"162.821\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"308.157\" y=\"136.612\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"365.234\" y=\"155.278\"><tspan>N</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"396.207\" y=\"155.278\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#00CC00\" text-anchor=\"end\" x=\"446.028\" y=\"155.278\"><tspan>HCl</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"495.429\" y=\"143.376\"><tspan>HO</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"start\" x=\"520.227\" y=\"179.281\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"start\" x=\"520.227\" y=\"140.798\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"548.727\" y=\"143.472\"><tspan>NH</tspan><tspan style=\"baseline-shift:sub;font-size:4.5px;\">2</tspan><tspan/></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"664.373\" y=\"131.803\"><tspan>OH</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"start\" x=\"690.712\" y=\"145.197\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#33CCCC\" text-anchor=\"end\" x=\"673.381\" y=\"177.605\"><tspan>F</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"715.339\" y=\"162.933\"><tspan>N</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"747.162\" y=\"145.244\"><tspan>O</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"56.8773\" y=\"167.671\"><tspan>8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"73.5411\" y=\"145.222\"><tspan>9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"90.2049\" y=\"170.878\"><tspan>10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"106.869\" y=\"145.222\"><tspan>11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"123.532\" y=\"167.671\"><tspan>12</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"502.696\" y=\"143.857\"><tspan>1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"499.489\" y=\"166.075\"><tspan>2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"515.135\" y=\"167.324\"><tspan>3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"528.352\" y=\"179.762\"><tspan>4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"515.524\" y=\"141.279\"><tspan>5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"544.387\" y=\"166.075\"><tspan>6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"550.801\" y=\"134.236\"><tspan>7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"667.17\" y=\"122.673\"><tspan>1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"660.147\" y=\"154.454\"><tspan>2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"679.986\" y=\"152.485\"><tspan>3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"698.83\" y=\"145.973\"><tspan>4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"665.263\" y=\"177.791\"><tspan>5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"697.956\" y=\"178.666\"><tspan>6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"707.237\" y=\"158.226\"><tspan>7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"710.822\" y=\"140.734\"><tspan>8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"733.607\" y=\"128.941\"><tspan>9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"749.958\" y=\"136.115\"><tspan>10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"756.733\" y=\"170.135\"><tspan>11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"731.248\" y=\"180.198\"><tspan>12</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"160.724\" y=\"159.387\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"244.104\" y=\"159.387\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"335.742\" y=\"159.387\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"417.379\" y=\"159.387\"><tspan>+</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:24px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"462.277\" y=\"159.387\"><tspan>+</tspan></text>\n",
       "<path d=\"M 583.309,155.787 L 634.62,155.787\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 634.62,155.787 L 632.398,154.505\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 634.62,155.787 L 632.398,157.07\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Confidence: 0.51\n"
     ]
    }
   ],
   "source": [
    "outputs = rxn_mapper.get_attention_guided_atom_maps(rxns)\n",
    "\n",
    "for out in outputs:\n",
    "    display(SVG(draw_chemical_reaction(out['mapped_rxn'],  highlightByReactant=True)))\n",
    "    print(f'Confidence: {out[\"confidence\"]:.2f}')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CCOCC.[Br-].[CH:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([F:8])[cH:9][c:10]1[Cl:11].[Mg+][CH3:1]>>[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([F:8])[cH:9][c:10]1[Cl:11]'"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "out['mapped_rxn']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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